2-(3-fluoropropylsulfinyl)-4-methylpentanoic acid

C9H17FO3S — CID 87340170

IUPAC2-(3-fluoropropylsulfinyl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)S(=O)CCCF
InChIInChI=1S/C9H17FO3S/c1-7(2)6-8(9(11)12)14(13)5-3-4-10/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyNYMYMOXTQHSHMQ-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.59
Rot. Bonds7

About 2-(3-fluoropropylsulfinyl)-4-methylpentanoic acid

2-(3-fluoropropylsulfinyl)-4-methylpentanoic acid (PubChem CID 87340170) has the molecular formula C9H17FO3S and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(3-fluoropropylsulfinyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(3-fluoropropylsulfinyl)-4-methylpentanoic acid
PubChem CID87340170
Molecular FormulaC9H17FO3S
Molecular Weight224.30 g/mol
Exact Mass224.09
IUPAC Name2-(3-fluoropropylsulfinyl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)S(=O)CCCF
InChIInChI=1S/C9H17FO3S/c1-7(2)6-8(9(11)12)14(13)5-3-4-10/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyNYMYMOXTQHSHMQ-UHFFFAOYSA-N
XLogP1.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropylsulfinyl)-4-methylpentanoic acid?
The IUPAC name of 2-(3-fluoropropylsulfinyl)-4-methylpentanoic acid (CID 87340170) is 2-(3-fluoropropylsulfinyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(3-fluoropropylsulfinyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(3-fluoropropylsulfinyl)-4-methylpentanoic acid is CC(C)CC(C(=O)O)S(=O)CCCF.
What is the InChIKey of 2-(3-fluoropropylsulfinyl)-4-methylpentanoic acid?
The InChIKey is NYMYMOXTQHSHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO3S/c1-7(2)6-8(9(11)12)14(13)5-3-4-10/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(3-fluoropropylsulfinyl)-4-methylpentanoic acid?
2-(3-fluoropropylsulfinyl)-4-methylpentanoic acid has a molecular weight of 224.30 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropylsulfinyl)-4-methylpentanoic acid is sourced from PubChem (CID 87340170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).